REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2glg_1_A DATA FIRST_RESID 1 DATA SEQUENCE cSNLSTcVLG KLSQELHKLQ TYLATNTGSG TP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 c HA 0.000 4.570 4.570 -0.000 0.000 0.325 1 c C 0.000 174.090 174.090 0.000 0.000 1.270 1 c CA 0.000 56.329 56.329 0.000 0.000 1.963 1 c CB 0.000 42.511 42.510 0.001 0.000 2.134 2 S N 2.952 118.652 115.700 0.000 0.000 2.383 2 S HA -0.228 4.242 4.470 0.000 0.000 0.227 2 S C 0.221 174.822 174.600 0.001 0.000 1.026 2 S CA 1.845 60.045 58.200 0.000 0.000 0.981 2 S CB 0.325 63.525 63.200 -0.000 0.000 0.818 2 S HN 0.493 8.803 8.310 -0.000 0.000 0.472 3 N N -2.312 116.389 118.700 0.001 0.000 2.934 3 N HA 0.140 4.881 4.740 0.001 0.000 0.253 3 N C -0.702 174.809 175.510 0.002 0.000 1.466 3 N CA -0.666 52.385 53.050 0.001 0.000 0.858 3 N CB 1.059 39.547 38.487 0.001 0.000 1.459 3 N HN -0.499 7.882 8.380 0.001 0.000 0.532 4 L N -0.813 120.412 121.223 0.002 0.000 2.042 4 L HA -0.220 4.122 4.340 0.003 0.000 0.210 4 L C 1.186 178.058 176.870 0.003 0.000 1.076 4 L CA 2.824 57.666 54.840 0.003 0.000 0.749 4 L CB -0.044 42.016 42.059 0.003 0.000 0.893 4 L HN 0.277 8.508 8.230 0.002 0.000 0.432 5 S N -1.489 114.213 115.700 0.003 0.000 2.359 5 S HA -0.331 4.142 4.470 0.004 0.000 0.224 5 S C 2.287 176.889 174.600 0.004 0.000 1.035 5 S CA 3.923 62.125 58.200 0.003 0.000 1.018 5 S CB -0.781 62.421 63.200 0.003 0.000 0.876 5 S HN -0.158 8.204 8.310 0.002 -0.050 0.448 6 T N 1.665 116.220 114.554 0.003 0.000 2.867 6 T HA -0.302 4.049 4.350 0.003 0.000 0.268 6 T C 1.409 176.112 174.700 0.004 0.000 1.057 6 T CA 3.425 65.526 62.100 0.003 0.000 1.136 6 T CB -0.763 68.106 68.868 0.002 0.000 0.874 6 T HN 0.204 8.822 8.240 0.002 -0.376 0.466 7 c N 2.244 120.846 118.600 0.004 0.000 2.446 7 c HA -0.218 4.355 4.570 0.005 0.000 0.277 7 c C 2.295 176.389 174.090 0.007 0.000 1.275 7 c CA 4.888 61.220 56.329 0.005 0.000 1.727 7 c CB -1.703 40.810 42.510 0.004 0.000 2.010 7 c HN -0.046 8.186 8.230 0.003 0.000 0.486 8 V N 0.908 120.826 119.914 0.007 0.000 2.295 8 V HA -0.412 3.714 4.120 0.009 0.000 0.246 8 V C 1.945 178.045 176.094 0.010 0.000 1.049 8 V CA 4.575 66.880 62.300 0.008 0.000 1.024 8 V CB -0.685 31.142 31.823 0.007 0.000 0.648 8 V HN 0.020 8.213 8.190 0.005 0.000 0.447 9 L N -0.368 120.860 121.223 0.008 0.000 2.079 9 L HA -0.329 4.017 4.340 0.010 0.000 0.210 9 L C 2.122 178.998 176.870 0.011 0.000 1.081 9 L CA 3.296 58.141 54.840 0.009 0.000 0.752 9 L CB -0.720 41.343 42.059 0.006 0.000 0.896 9 L HN 0.494 8.728 8.230 0.006 0.000 0.433 10 G N -1.856 106.949 108.800 0.009 0.000 2.433 10 G HA2 -0.406 3.557 3.960 0.006 0.000 0.216 10 G HA3 -0.406 3.557 3.960 0.006 0.000 0.216 10 G C 0.893 175.803 174.900 0.016 0.000 1.186 10 G CA 2.012 47.117 45.100 0.009 0.000 0.779 10 G HN 0.101 8.299 8.290 0.007 0.096 0.543 11 K N 2.414 122.825 120.400 0.018 0.000 2.032 11 K HA -0.349 3.988 4.320 0.028 0.000 0.209 11 K C 2.404 179.021 176.600 0.030 0.000 1.048 11 K CA 3.398 59.700 56.287 0.024 0.000 0.927 11 K CB -0.118 32.393 32.500 0.019 0.000 0.712 11 K HN -0.443 7.816 8.250 0.014 0.000 0.441 12 L N -1.664 119.574 121.223 0.024 0.000 2.131 12 L HA -0.401 3.955 4.340 0.027 0.000 0.210 12 L C 2.112 179.004 176.870 0.037 0.000 1.092 12 L CA 2.881 57.737 54.840 0.027 0.000 0.759 12 L CB -0.544 41.526 42.059 0.019 0.000 0.903 12 L HN 0.469 8.711 8.230 0.019 0.000 0.435 13 S N -0.408 115.313 115.700 0.035 0.000 2.368 13 S HA -0.382 4.115 4.470 0.044 0.000 0.225 13 S C 2.158 176.805 174.600 0.078 0.000 1.030 13 S CA 4.084 62.310 58.200 0.043 0.000 0.999 13 S CB -0.653 62.559 63.200 0.021 0.000 0.844 13 S HN 0.102 8.317 8.310 0.026 0.111 0.459 14 Q N 2.328 122.175 119.800 0.079 0.000 2.123 14 Q HA -0.214 4.239 4.340 0.188 0.000 0.199 14 Q C 2.062 178.139 176.000 0.128 0.000 0.966 14 Q CA 2.595 58.474 55.803 0.127 0.000 0.845 14 Q CB -0.560 28.233 28.738 0.091 0.000 0.907 14 Q HN -0.398 7.779 8.270 0.054 0.126 0.439 15 E N -0.163 120.085 120.200 0.079 0.000 2.110 15 E HA -0.320 4.066 4.350 0.059 0.000 0.193 15 E C 2.588 179.226 176.600 0.063 0.000 0.988 15 E CA 2.709 59.145 56.400 0.060 0.000 0.804 15 E CB -0.415 29.307 29.700 0.038 0.000 0.745 15 E HN -0.012 8.308 8.360 0.063 0.078 0.458 16 L N 0.005 121.271 121.223 0.073 0.000 2.056 16 L HA -0.318 4.052 4.340 0.050 0.000 0.207 16 L C 1.319 178.253 176.870 0.106 0.000 1.078 16 L CA 3.049 57.932 54.840 0.072 0.000 0.749 16 L CB -0.215 41.883 42.059 0.064 0.000 0.901 16 L HN 0.248 8.447 8.230 0.072 0.074 0.433 17 H N 0.322 119.411 119.070 0.031 0.000 2.319 17 H HA -0.365 4.382 4.556 0.028 -0.174 0.299 17 H C 2.183 177.541 175.328 0.050 0.000 1.092 17 H CA 3.776 59.844 56.048 0.032 0.000 1.302 17 H CB 0.245 30.020 29.762 0.022 0.000 1.373 17 H HN 0.119 8.413 8.280 0.210 0.112 0.497 18 K N -1.287 119.055 120.400 -0.097 0.000 2.032 18 K HA -0.355 3.829 4.320 -0.226 0.000 0.209 18 K C 2.568 179.210 176.600 0.070 0.000 1.048 18 K CA 3.724 59.968 56.287 -0.071 0.000 0.927 18 K CB -0.013 32.517 32.500 0.050 0.000 0.712 18 K HN 0.129 8.406 8.250 0.044 0.000 0.441 19 L N -2.929 118.338 121.223 0.074 0.000 2.083 19 L HA -0.314 4.110 4.340 0.140 0.000 0.209 19 L C 1.921 178.839 176.870 0.080 0.000 1.083 19 L CA 3.307 58.196 54.840 0.083 0.000 0.752 19 L CB -1.076 40.994 42.059 0.018 0.000 0.899 19 L HN -0.273 7.987 8.230 0.051 0.000 0.433 20 Q N -0.161 119.663 119.800 0.041 0.000 2.079 20 Q HA -0.325 4.042 4.340 0.045 0.000 0.200 20 Q C 2.724 178.730 176.000 0.009 0.000 0.974 20 Q CA 3.333 59.159 55.803 0.037 0.000 0.840 20 Q CB -0.177 28.601 28.738 0.066 0.000 0.898 20 Q HN 0.208 8.424 8.270 0.035 0.075 0.430 21 T N 2.907 117.416 114.554 -0.076 0.000 2.684 21 T HA -0.316 3.973 4.350 -0.101 0.000 0.267 21 T C 1.975 176.630 174.700 -0.076 0.000 1.036 21 T CA 5.185 67.205 62.100 -0.133 0.000 1.148 21 T CB -0.200 68.487 68.868 -0.301 0.000 0.863 21 T HN 0.408 8.563 8.240 -0.142 0.000 0.436 22 Y N 2.172 122.424 120.300 -0.080 0.000 2.128 22 Y HA -0.396 4.126 4.550 -0.048 0.000 0.284 22 Y C 2.233 178.113 175.900 -0.033 0.000 1.154 22 Y CA 4.486 62.556 58.100 -0.050 0.000 1.149 22 Y CB -0.327 38.106 38.460 -0.044 0.000 0.976 22 Y HN -0.058 8.312 8.280 0.151 0.000 0.505 23 L N -1.804 119.504 121.223 0.143 0.000 1.989 23 L HA -0.562 3.826 4.340 0.081 0.000 0.211 23 L C 2.435 179.332 176.870 0.044 0.000 1.071 23 L CA 3.202 58.088 54.840 0.077 0.000 0.749 23 L CB -0.600 41.490 42.059 0.053 0.000 0.890 23 L HN -0.040 8.277 8.230 0.146 0.000 0.431 24 A N -1.022 121.814 122.820 0.026 0.000 1.902 24 A HA -0.255 4.073 4.320 0.013 0.000 0.217 24 A C 2.366 179.948 177.584 -0.005 0.000 1.181 24 A CA 3.004 55.046 52.037 0.008 0.000 0.623 24 A CB -0.646 18.356 19.000 0.003 0.000 0.818 24 A HN 0.360 8.527 8.150 0.028 0.000 0.443 25 T N 0.956 115.495 114.554 -0.026 0.000 2.737 25 T HA -0.365 3.959 4.350 -0.044 0.000 0.265 25 T C 2.194 176.886 174.700 -0.014 0.000 1.038 25 T CA 5.040 67.112 62.100 -0.046 0.000 1.144 25 T CB -0.440 68.356 68.868 -0.120 0.000 0.866 25 T HN 0.291 8.403 8.240 -0.033 0.108 0.434 26 N N 1.169 119.881 118.700 0.020 0.000 2.166 26 N HA -0.217 4.543 4.740 0.033 0.000 0.186 26 N C 2.152 177.676 175.510 0.023 0.000 1.019 26 N CA 3.404 56.478 53.050 0.039 0.000 0.856 26 N CB 0.151 38.684 38.487 0.078 0.000 0.993 26 N HN 0.257 8.552 8.380 0.037 0.107 0.426 27 T N -1.389 113.177 114.554 0.020 0.000 2.812 27 T HA 0.014 4.372 4.350 0.014 0.000 0.264 27 T C 1.764 176.469 174.700 0.007 0.000 1.042 27 T CA 3.207 65.315 62.100 0.014 0.000 1.140 27 T CB -0.220 68.656 68.868 0.014 0.000 0.870 27 T HN -0.092 8.162 8.240 0.023 0.000 0.445 28 G N 0.032 108.834 108.800 0.003 0.000 2.464 28 G HA2 -0.103 3.858 3.960 0.000 0.000 0.217 28 G HA3 -0.103 3.855 3.960 -0.004 0.000 0.217 28 G C 0.317 175.215 174.900 -0.004 0.000 1.138 28 G CA 0.841 45.940 45.100 -0.001 0.000 0.793 28 G HN 0.025 8.316 8.290 0.002 0.000 0.539 29 S N -1.170 114.526 115.700 -0.005 0.000 2.874 29 S HA 0.144 4.611 4.470 -0.004 0.000 0.271 29 S C 1.518 176.116 174.600 -0.003 0.000 1.061 29 S CA 0.839 59.035 58.200 -0.007 0.000 1.029 29 S CB 1.201 64.392 63.200 -0.014 0.000 0.925 29 S HN -0.312 7.996 8.310 -0.005 0.000 0.459 30 G N 3.549 112.349 108.800 0.000 0.000 2.498 30 G HA2 -0.213 3.750 3.960 0.006 0.000 0.219 30 G HA3 -0.213 3.758 3.960 0.019 0.000 0.219 30 G C 0.631 175.540 174.900 0.015 0.000 1.119 30 G CA 2.048 47.154 45.100 0.010 0.000 0.766 30 G HN 0.270 8.448 8.290 -0.004 0.110 0.552 31 T N -2.774 111.788 114.554 0.012 0.000 3.058 31 T HA 0.191 4.548 4.350 0.012 0.000 0.247 31 T C -1.593 173.111 174.700 0.007 0.000 0.987 31 T CA -0.259 61.848 62.100 0.011 0.000 1.062 31 T CB -0.091 68.785 68.868 0.013 0.000 1.048 31 T HN -0.432 7.771 8.240 0.011 0.043 0.468 32 P HA 0.000 4.422 4.420 0.004 0.000 0.000 32 P CA 0.000 63.102 63.100 0.003 0.000 0.000 32 P CB 0.000 31.702 31.700 0.003 0.000 0.000